NAV

N-oxo-2-(phenylsulfonylamino)ethanamide

Identification

Generic Name
N-oxo-2-(phenylsulfonylamino)ethanamide
DrugBank Accession Number
DB07922
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 228.225
Monoisotopic: 228.020477444
Chemical Formula
C8H8N2O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / C-nitroso compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / C-nitroso compound / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Organic 1,3-dipolar compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LBEMJFIVKDOIBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
IUPAC Name
2-benzenesulfonamido-N-oxoacetamide
SMILES
O=NC(=O)CNS(=O)(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
46937108
PubChem Substance
99444393
ChemSpider
25057011
ZINC
ZINC000039715795
PDBe Ligand
HS7
PDB Entries
3f1a

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.905 mg/mLALOGPS
logP0.16ALOGPS
logP-0.22Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area92.67 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity50.86 m3·mol-1Chemaxon
Polarizability20.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9908
Blood Brain Barrier+0.8843
Caco-2 permeable-0.6339
P-glycoprotein substrateNon-substrate0.8097
P-glycoprotein inhibitor INon-inhibitor0.8977
P-glycoprotein inhibitor IINon-inhibitor0.8213
Renal organic cation transporterNon-inhibitor0.8609
CYP450 2C9 substrateNon-substrate0.7404
CYP450 2D6 substrateNon-substrate0.838
CYP450 3A4 substrateNon-substrate0.6371
CYP450 1A2 substrateNon-inhibitor0.8925
CYP450 2C9 inhibitorNon-inhibitor0.6709
CYP450 2D6 inhibitorNon-inhibitor0.8864
CYP450 2C19 inhibitorNon-inhibitor0.5189
CYP450 3A4 inhibitorNon-inhibitor0.9866
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7999
Ames testNon AMES toxic0.6208
CarcinogenicityNon-carcinogens0.5312
BiodegradationNot ready biodegradable0.9335
Rat acute toxicity2.3212 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.974
hERG inhibition (predictor II)Non-inhibitor0.9472
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-9400000000-724b890c872fb9337fa1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-1950000000-3fc23a3ccf67f928ae4f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a15d8dfb69479bf9763d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-aa673a57202c0cf48e3f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4900000000-d6daf3a59d2d65d0a473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-9100000000-a6b078a40ec2b9c9b53d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-0a7a731970b8f283b571
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.26724
predicted
DeepCCS 1.0 (2019)
[M+H]+145.66281
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.57533
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Macrophage metalloelastase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
Gene Name
MMP12
Uniprot ID
P39900
Uniprot Name
Macrophage metalloelastase
Molecular Weight
54001.175 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52